Molecule

ID:78045

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₄
Molecular Mass
182.13354
Exact Mass
182.03275668
Charge
0
InChI
InChI=1S/C7H6N2O4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey
LYCCVBLUKJRDOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N)[N+](=O)[O-]
Isomeric Smiles
OC(=O)c1cc(c(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
4.1478195
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.02369645
LogD (pH = 7.4)
-1.6763858
Log P
1.391887
Molar Refractivity
45.3393
Polarizability
15.83093
Polar Surface Area
109.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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